ListarPrograma de Doctorat en Química Teòrica i Modelització Computacional por tema "QM/MM"
Mostrando ítems 1-5 de 5
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A theoretical study on the mechanism of the oxidation of substrates by human aromatase enzyme (CYP19A1)
Universitat Jaume I (2016-07-22)The enzyme Cytochrome P450 aromatase plays an essential role in the biosynthesis of estrogens, and its inhibition is an important target for the development of drugs for the treatment of breast cancer. The main purpose of ... -
Inhibition studies on the human 20S proteasome: molecular insights from a computational approach
Universitat Jaume I (2022-02-01)The human 20S proteasome activity and malfunction has been related to numerous diseases and validated as a protein target for inhibition in the treatment of cancer, with three proteasome inhibitors approved as a drug. But ... -
Molecular insights into the promiscuity of serine hydrolases. Towards a computationally guided protocol for the redesign of enzymes
Universitat Jaume I (2022-01-20)Two serine hydrolases, Candida antarctica Lipase B (CALB) and para-nitrobenzyl (Bs2) esterase from Bacillus subtilis, were used as a model to study enzyme promiscuity through QM/MM methods and experimental enzymes kinetics. ... -
Theoretical Studies of the Catalytic Mechanism of the Dihydroxyacetone Kinase
Universitat Jaume I (2017-09-27)Dihydroxyacetone kinases (DHAKs) catalyse the transfer of the phosphoryl group from adenosine triphosphate (ATP) to dihydroxyacetone (Dha) generating Dha phosphate (Dha-P), a very important specie for C-C bond formation ... -
Understanding Acetylcholinesterase Inhibitors: Computational Modeling Approaches
Universitat Jaume I (2017-07-25)La presente Tesis Doctoral constituye un estudio teórico sobre el proceso de inhibición de la acetilcolinesterasa por moléculas que bloquean el sitio activo de la proteína. Se han estudiado un conjunto de 44 inhibidores, ...